GENERAL INFO

Title: 000182313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -690.233902923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4147 2.7519 -0.7008 3.1726

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2762 -88.8844 -96.3551 8.3157 2.6485 0.7907

JOB |

Energies

Energy Value Units
SCF Done: -690.233897465 Eh
Zero-point correction 0.221229 Eh
Thermal correction to Energy 0.233648 Eh
Thermal correction to Enthalpy 0.234592 Eh
Thermal correction to Gibbs Free Energy 0.182957 Eh
Sum of electronic and zero-point Energies -690.012669 Eh
Sum of electronic and thermal Energies -690.000250 Eh
Sum of electronic and thermal Enthalpies -689.999305 Eh
Sum of electronic and thermal Free Energies -690.050940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5215 2.7430 0.4764 3.1727

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1693 -87.9099 -96.3383 -7.5532 3.0931 -1.0317

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